7HIT

Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188454-02 (CHIKV_MacB-x2370)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-04
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92208
Spacegroup name	P 31
Unit cell lengths	87.936, 87.936, 85.556
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	21.980 - 1.510
R-factor	0.1926
Rwork	0.192
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vuq
RMSD bond length	0.011
RMSD bond angle	0.920
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (23-JAN-2024))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	85.550	1.540
High resolution limit [Å]	1.510	1.510
Rmerge	0.082	2.304
Rmeas	0.086	2.461
Rpim	0.027	0.859
Total number of observations	1194088	46471
Number of reflections	116151	5737
<I/σ(I)>	14.2	0.4
Completeness [%]	100.0
Redundancy	10.3	8.1
CC(1/2)	0.996	0.330

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293.15	0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad